Selenomethylene blue

CAT: 0127-OR1037242Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR1037242Size:1 Each

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CAS Number

85670-01-5

Purity

98%

Smiles

CN(C)C1=CC2=[Se+]C3=CC(N(C)C)=CC=C3N=C2C=C1.[Cl-]

Chemical Information

Selenomethylene blue

CAS Number	85670-01-5
PubChem CID	57453925
IUPAC Name	[7-(dimethylamino)phenoselenazin-3-ylidene]-dimethylazanium chloride
Molecular Formula	C16H18ClN3Se
Molecular Weight	366.8
Topological Polar Surface Area	18.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	483

SMILES

CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3[Se]2.[Cl-]

InChI

InChI=1S/C16H18N3Se.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1

InChIKey

RWWSRKUZLZPMIC-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 85670-01-5

CID: 57453925

Formula: C16H18ClN3Se

MW: 366.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	366.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	367.03545
Monoisotopic Mass	367.03545
Topological Polar Surface Area	18.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	483
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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